lactofen_CONF210_gas

Title:	lactofen_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363427
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF210_gas
Cl	-0.906913	1.638693	2.665610
F	-4.493232	-0.694861	-1.095027
F	-5.476010	0.641268	0.272562
F	-5.261734	1.188479	-1.798026
O	2.432899	-2.144088	0.265738
O	0.401790	2.836624	0.325404
O	-0.117457	-2.344040	0.034505
O	2.191253	-1.774277	-1.937268
O	-0.119574	-4.569323	-0.231854
O	5.000992	-1.190373	-0.859308
O	6.098879	0.644590	-0.754305
N	5.078065	0.005357	-0.707901
C	2.631095	0.046866	-0.477832
C	1.970356	-3.480981	0.133780
C	1.512176	2.101658	0.068558
C	3.841148	0.720737	-0.443854
C	1.463693	0.746765	-0.219187
C	2.731146	2.771407	0.108669
C	2.441920	-1.398474	-0.831865
C	-0.818130	2.293009	0.058427
C	3.893086	2.077519	-0.149904
C	-3.323601	1.233110	-0.471275
C	2.377218	-4.232229	1.388471
C	-1.560488	1.715759	1.082129
C	-1.328915	2.329347	-1.228650
C	0.458436	-3.535387	-0.052701
C	-2.817909	1.195619	0.819915
C	-2.578216	1.800074	-1.496886
C	-4.648814	0.597245	-0.772144
C	-1.541321	-2.264739	-0.108454
C	-2.237088	-2.439822	1.222688
H	2.418691	-3.958503	-0.742095
H	0.522547	0.215906	-0.241568
H	2.759711	3.827577	0.338325
H	4.843756	2.589538	-0.127264
H	1.948173	-3.781067	2.282873
H	3.461413	-4.232764	1.488865
H	2.039273	-5.264222	1.325329
H	-0.741920	2.778082	-2.018953
H	-3.383254	0.757426	1.630861
H	-2.960477	1.835694	-2.507190
H	-1.890472	-2.996475	-0.837220
H	-1.725478	-1.270249	-0.513149
H	-2.092220	-3.442730	1.622044
H	-3.308758	-2.286779	1.094083
H	-1.877100	-1.717173	1.955956

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.714792
F2	C29	1.340894
F3	C29	1.333267
F4	C29	1.333290
O5	C14	1.420789
O5	C19	1.326934
O6	C15	1.356135
O6	C20	1.361983
O7	C30	1.433218
O7	C26	1.326109
O8	C19	1.194143
O9	C26	1.198005
O10	N12	1.207739
O11	N12	1.205335
N12	C16	1.453084
C13	C16	1.385455
C13	C17	1.385490
C13	C19	1.500045
C14	C23	1.517946
C14	H32	1.093704
C14	C26	1.524348
C15	C18	1.391424
C15	C17	1.385959
C16	C21	1.389231
C17	H33	1.080772
C18	C21	1.377841
C18	H34	1.081227
C20	C24	1.390064
C20	C25	1.385204
C21	H35	1.080023
C22	C27	1.387192
C22	C28	1.388857
C22	C29	1.500345
C23	H37	1.088833
C23	H36	1.089762
C23	H38	1.087751
C24	C27	1.385788
C25	C28	1.383052
C25	H39	1.081899
C27	H40	1.081324
C28	H41	1.080790
C30	C31	1.512179
C30	H42	1.090158
C30	H43	1.089359
C31	H44	1.089172
C31	H45	1.090155
C31	H46	1.090640

Total SCF energy

	Value	Units
Total Energy	-2074.24006782	Eh
Nuclear Repulsion	3470.56057967	Eh
Electronic Energy	-5544.80064749	Eh
One Electron Energy	-9753.08144744	Eh
Two Electron Energy	4208.28079995	Eh
Potential Energy	-4141.85942384	Eh
Kinetic Energy	2067.61935602	Eh
Virial Ratio	2.00320209
Dispersion correction	-0.028626246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87648	-15.99247	-1.11599
y	-18.25929	19.83146	1.57217
z	3.85310	-3.03716	0.81594
μ [Debye]			5.32136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24006782	Eh
Final Single Point Energy	-2074.26869407
Nuclear Repulsion	3470.56057967	Eh
Dispersion correction	-0.028626246	Eh

Report data

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